2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide

C13H17N3O4 — CID 103800126

IUPAC2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCN1CCCC1CNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17N3O4/c1-15-7-3-4-9(15)8-14-13(18)10-5-2-6-11(12(10)17)16(19)20/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,14,18)
InChIKeyVFHOZULJTXRAGB-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.12
Rot. Bonds4

About 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide

2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (PubChem CID 103800126) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
PubChem CID103800126
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCN1CCCC1CNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H17N3O4/c1-15-7-3-4-9(15)8-14-13(18)10-5-2-6-11(12(10)17)16(19)20/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,14,18)
InChIKeyVFHOZULJTXRAGB-UHFFFAOYSA-N
XLogP1.12
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103733778
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
3-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitrobenzamide
CID 106025899
2-hydroxy-N-[(2-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 102741652
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-3-nitrobenzamide
CID 103800166
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027973
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436
2-hydroxy-N-(1-methylpyrrolidin-3-yl)-3-nitrobenzamide
CID 103800110
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197
N-[(1-methylpyrrolidin-2-yl)methyl]-1H-indole-7-carboxamide
CID 103707474

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (CID 103800126) is 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is CN1CCCC1CNC(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is VFHOZULJTXRAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15-7-3-4-9(15)8-14-13(18)10-5-2-6-11(12(10)17)16(19)20/h2,5-6,9,17H,3-4,7-8H2,1H3,(H,14,18).
What are the key properties of 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103800126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).